Gaussian 09 10-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 74 74 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethanol) nosymm scf=maxcyc=512 490.36009999999976 0 1 AuxInfo=1/0/N:71,29,14,16,13,17,3,7,34,38,4,6,35,37,44,45,58,59,46,49,60,63,24,15,12,2,33,5,36,22,26,1,25,43,57,27,28,54,68/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(26,27)(28,29)(34,35)(38,39)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.3,25.3,26.3,27.3,28.3,29.3,31.3,33.1,36.1/rA:74nCC3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHHNCCCHHCHHHHOHHNCCCHHCHHHHOHHCHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s14;s15;s12s16;s17;s16;s14;s13;s1;s22;s22;s24;s22;s26;s26;s28;s29;s29;s29;s1;s33;s34;s35;s36;s33s37;s38;s37;s35;s34;s5;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46s49;s49;s49;s36;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60s63;s63;s63;s15;s71;s71;s71;/rC:-1.0507,.0018,-.4277;-.2633,1.3283,-.335;-.1546,2.0284,.871;.6096,3.191,.9847;1.3206,3.7023,-.1152;1.2335,2.9837,-1.3253;.4659,1.8308,-1.4259;.4689,1.3065,-2.3762;1.798,3.3128,-2.1917;.6279,3.7012,1.9405;-.682,1.6727,1.7493;-2.1599,-.0299,.6494;-2.2606,-1.0406,1.6082;-3.3009,-1.0441,2.5427;-4.2746,-.0417,2.5536;-4.1658,.981,1.5982;-3.127,.9917,.6734;-3.0663,1.8057,-.042;-4.9022,1.7813,1.5825;-3.3527,-1.8484,3.2727;-1.5313,-1.8414,1.6299;-1.8055,-.0125,-1.8598;-1.9863,1.03,-2.1312;-1.0154,-.5974,-2.9449;-.4061,-1.0378,-3.8295;-3.1871,-.6949,-1.8392;-3.3928,-1.8755,-1.6561;-4.1424,.2136,-2.0579;-5.5024,-.2632,-1.9381;-5.678,-1.0896,-2.6298;-6.1299,.5916,-2.1859;-5.683,-.5909,-.9112;-.0792,-1.1898,-.2885;1.1944,-1.0322,.2794;2.0593,-2.1078,.4498;1.6918,-3.4128,.0677;.4113,-3.5763,-.493;-.4446,-2.4896,-.6654;-1.4286,-2.6723,-1.0814;.0576,-4.5576,-.787;3.0463,-1.9209,.8605;1.5344,-.0501,.5859;2.1311,4.8522,-.0359;1.9295,5.8798,-1.0706;2.3249,5.4619,1.2801;3.0872,6.8722,-1.055;.9844,6.4216,-.8921;1.8696,5.4172,-2.0572;3.4685,6.4731,1.2166;1.4086,5.9678,1.6328;2.5863,4.6857,2.0057;2.8991,7.6846,-1.763;4.0188,6.3581,-1.3425;3.2346,7.4722,.2291;3.5644,6.9926,2.1743;4.4122,5.9449,1.0037;2.6019,-4.4786,.2149;3.2558,-4.6224,1.5255;2.2238,-5.7825,-.3307;4.4411,-5.5761,1.4183;2.5399,-5.0143,2.2689;3.6109,-3.6535,1.8805;3.4445,-6.7001,-.3717;1.4282,-6.2589,.2694;1.8506,-5.6554,-1.3513;4.8761,-5.7518,2.4065;5.2109,-5.136,.7636;4.0381,-6.8465,.9147;3.151,-7.7015,-.6996;4.1822,-6.2959,-1.0838;-5.3948,-.0369,3.5662;-5.4678,-.9957,4.0889;-5.2393,.7433,4.3226;-6.3606,.1669,3.0896; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-40999.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethano 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 12 12 12 12 12 12 12 1 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 12 14 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 1 14 12 12 12 1 1 12 1 1 1 1 16 1 1 14 12 12 12 1 1 12 1 1 1 1 16 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 2 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 2 0 0 0 1 1 0 1 1 1 1 0 1 1 2 0 0 0 1 1 0 1 1 1 1 0 1 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 74 1.00e+00 60 T IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1068 RedAO= T EigKep= 1.34D-06 NBF= 1068 NBsUse= 1056 1.00D-06 EigRej= 9.75D-07 NBFU= 1056 Grimme-D3 -0.0923058337 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490.36009999999976 AuxInfo=1/0/N:71,29,14,16,13,17,3,7,34,38,4,6,35,37,44,45,58,59,46,49,60,63,24,15,12,2,33,5,36,22,26,1,25,43,57,27,28,54,68/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(26,27)(28,29)(34,35)(38,39)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.3,25.3,26.3,27.3,28.3,29.3,31.3,33.1,36.1/rA:74nCC3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHHNCCCHHCHHHHOHHNCCCHHCHHHHOHHCHHH/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s4;s3;s1;s12;s13;s14;s15;s12s16;s17;s16;s14;s13;s1;s22;s22;s24;s22;s26;s26;s28;s29;s29;s29;s1;s33;s34;s35;s36;s33s37;s38;s37;s35;s34;s5;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46s49;s49;s49;s36;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60s63;s63;s63;s15;s71;s71;s71;/rC:-1.0507,.0018,-.4277;-.2634,1.3283,-.335;-.1546,2.0284,.871;.6096,3.191,.9847;1.3206,3.7023,-.1152;1.2335,2.9837,-1.3253;.4659,1.8308,-1.4259;.4689,1.3065,-2.3762;1.798,3.3128,-2.1917;.6279,3.7012,1.9405;-.682,1.6727,1.7493;-2.1599,-.0299,.6494;-2.2606,-1.0406,1.6082;-3.3009,-1.0441,2.5426;-4.2746,-.0417,2.5536;-4.1658,.981,1.5982;-3.127,.9917,.6734;-3.0663,1.8057,-.042;-4.9022,1.7813,1.5825;-3.3527,-1.8484,3.2727;-1.5313,-1.8414,1.6299;-1.8055,-.0125,-1.8598;-1.9863,1.03,-2.1312;-1.0154,-.5974,-2.9449;-.4061,-1.0378,-3.8295;-3.1871,-.6949,-1.8392;-3.3928,-1.8755,-1.6561;-4.1424,.2136,-2.0579;-5.5024,-.2632,-1.9381;-5.678,-1.0896,-2.6298;-6.1299,.5916,-2.1859;-5.683,-.5909,-.9112;-.0792,-1.1898,-.2886;1.1944,-1.0322,.2794;2.0593,-2.1078,.4498;1.6918,-3.4128,.0677;.4113,-3.5763,-.493;-.4446,-2.4896,-.6654;-1.4286,-2.6723,-1.0814;.0576,-4.5576,-.787;3.0463,-1.9209,.8604;1.5344,-.0501,.5859;2.1311,4.8522,-.0359;1.9295,5.8798,-1.0706;2.3249,5.4619,1.2801;3.0872,6.8722,-1.055;.9844,6.4216,-.8921;1.8696,5.4172,-2.0572;3.4685,6.4731,1.2166;1.4086,5.9678,1.6328;2.5864,4.6857,2.0057;2.8991,7.6846,-1.763;4.0188,6.358,-1.3425;3.2347,7.4722,.2291;3.5644,6.9926,2.1743;4.4122,5.9449,1.0037;2.6018,-4.4786,.2149;3.2558,-4.6224,1.5255;2.2238,-5.7825,-.3307;4.4411,-5.5761,1.4183;2.5399,-5.0143,2.2689;3.6109,-3.6535,1.8805;3.4445,-6.7001,-.3717;1.4282,-6.2589,.2694;1.8506,-5.6554,-1.3513;4.8761,-5.7518,2.4065;5.2109,-5.136,.7636;4.0381,-6.8465,.9147;3.151,-7.7015,-.6996;4.1822,-6.2959,-1.0838;-5.3947,-.0369,3.5662;-5.4678,-.9957,4.0889;-5.2393,.7433,4.3226;-6.3606,.1669,3.0896; 0.0909731 0.0580872 0.0432189 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1007 1014 1022 1027 1032 MxSgAt= 74 MxSgA2= 74. 1 Closed 1 1 1 -1705.27984597324 -1705.61697167685 -0.337125703612 -1705.98996702716 -0.372995350309 -1705.19206405471 0.797902972446 -1706.05341115493 -0.861347100213 -1706.13293047527 -0.079519320341 -1706.13353191606 -0.000601440795 -1706.13359915568 -0.000067239616 -1706.13360975293 -0.000010597249 -1706.13361048702 -0.000000734090 -1706.13361053572 -0.000000048700 -1706.13361054819 -0.000000012468 -1706.13361054912 -0.000000000935 -1706.13361054923 -0.000000000107 -1706.13361054947 -0.000000000246 -1706.13361054923 0.000000000249 -1706.13361054929 -0.000000000065 -1706.13361054929 -0.000000000002 -1706.13361054950 -0.000000000206 -1706.13361054972 -0.000000000218 -1706.13361054870 0.000000001020 -1706.13361054886 -0.000000000168 -1706.13361055 22 1.698472321458e+03 -1.258519209444e+04 4.874263299013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3975935 IEndB= 3975935 NGot= 5502926848 MDV= 5500440638 LenX= 5500440638 LenY= 5499214082 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT20371.500S 2024-05-10T14:33:16.000 -14.33375 -14.33311 -10.33540 -10.24964 -10.23877 -10.23694 -10.23308 -10.22297 -10.22268 -10.22228 -10.22218 -10.22160 -10.21941 -10.20672 -10.20594 -10.20546 -10.20450 -10.19390 -10.19096 -10.18999 -10.18675 -10.18383 -10.18250 -10.18137 -10.18013 -10.17947 -10.17905 -10.17876 -10.17814 -10.17794 -10.17613 -10.17528 -10.17520 -10.16952 -1.13622 -1.05118 -1.05063 -1.04879 -0.95181 -0.95036 -0.93276 -0.89002 -0.86247 -0.85457 -0.83616 -0.79353 -0.78403 -0.78326 -0.77324 -0.76312 -0.75570 -0.75233 -0.75135 -0.73930 -0.71852 -0.69356 -0.69227 -0.66896 -0.66793 -0.65449 -0.62321 -0.61557 -0.61287 -0.60513 -0.60278 -0.59723 -0.58010 -0.57314 -0.56793 -0.55414 -0.54653 -0.54261 -0.53096 -0.51392 -0.50828 -0.50130 -0.49313 -0.48852 -0.48493 -0.48277 -0.48242 -0.47845 -0.47540 -0.47215 -0.46613 -0.46192 -0.45986 -0.45636 -0.45516 -0.44978 -0.44327 -0.44072 -0.43761 -0.43199 -0.42969 -0.42752 -0.42597 -0.42347 -0.42126 -0.41985 -0.41128 -0.40081 -0.39949 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0.41531 0.41746 0.42675 0.42784 0.43114 0.43579 0.44315 0.44618 0.45598 0.45976 0.46240 0.46720 0.48051 0.48280 0.48425 0.49094 0.49336 0.49453 0.49981 0.50212 0.50398 0.50846 0.51015 0.51234 0.51671 0.52251 0.52929 0.53355 0.53573 0.54130 0.54196 0.54409 0.55455 0.55714 0.55963 0.56214 0.56452 0.56930 0.57260 0.57968 0.58457 0.58590 0.58732 0.59118 0.59464 0.59775 0.60208 0.60501 0.60823 0.61101 0.61535 0.61876 0.62061 0.62501 0.62604 0.63218 0.63325 0.63614 0.64096 0.64419 0.64503 0.65165 0.65723 0.66159 0.66327 0.66526 0.66775 0.67144 0.67432 0.67752 0.67871 0.67879 0.68291 0.68660 0.68759 0.68885 0.69090 0.69373 0.69575 0.69886 0.70032 0.70218 0.70251 0.70646 0.70907 0.71169 0.71463 0.71752 0.71931 0.72082 0.72209 0.72485 0.72582 0.73115 0.73229 0.73524 0.73884 0.74091 0.74154 0.74772 0.75022 0.75239 0.75394 0.75743 0.76012 0.76270 0.76453 0.77229 0.77572 0.77785 0.77828 0.78074 0.78724 0.78925 0.79097 0.79781 0.79836 0.80401 0.80768 0.80995 0.81179 0.81892 0.82057 0.82680 0.83340 0.83528 0.84096 0.84400 0.84590 0.85070 0.85674 0.85840 0.86267 0.87001 0.87791 0.88100 0.88273 0.89153 0.89275 0.90430 0.90983 0.91309 0.91387 0.91839 0.92058 0.92359 0.92879 0.93026 0.93196 0.93853 0.94214 0.94714 0.95384 0.96000 0.96230 0.96696 0.97057 0.97672 0.97834 0.98535 0.98952 0.99603 1.00008 1.00900 1.01161 1.01435 1.01957 1.02561 1.02784 1.03271 1.03577 1.04172 1.04416 1.04667 1.05303 1.05727 1.06147 1.06959 1.07514 1.07632 1.08257 1.08704 1.09048 1.09196 1.09794 1.10569 1.10750 1.11565 1.11811 1.12616 1.12981 1.13957 1.14110 1.14776 1.15233 1.15730 1.16518 1.17045 1.18413 1.19093 1.19236 1.19584 1.20309 1.20690 1.21194 1.22110 1.22939 1.23215 1.24072 1.24506 1.24707 1.25414 1.26675 1.27122 1.27974 1.28334 1.29322 1.29684 1.30483 1.31016 1.31915 1.32582 1.33179 1.33875 1.34520 1.34945 1.35593 1.36566 1.37223 1.37411 1.38650 1.38753 1.39310 1.39731 1.40407 1.40904 1.42118 1.42393 1.43515 1.45058 1.45108 1.45939 1.46603 1.46950 1.47161 1.47677 1.48674 1.48776 1.49811 1.50493 1.50885 1.51133 1.51907 1.52203 1.52775 1.53675 1.53754 1.54342 1.54529 1.54619 1.55425 1.55860 1.56071 1.56389 1.56644 1.57085 1.57299 1.57558 1.57798 1.58183 1.58424 1.58721 1.59149 1.59369 1.59655 1.59909 1.60079 1.60252 1.60421 1.60996 1.61136 1.61525 1.61776 1.61857 1.62179 1.62502 1.63076 1.63300 1.63529 1.63776 1.63977 1.64551 1.64850 1.65224 1.65654 1.66410 1.66775 1.67012 1.67264 1.67550 1.68339 1.69159 1.69700 1.70717 1.71273 1.71429 1.71446 1.72034 1.72411 1.73013 1.73385 1.73489 1.73875 1.74232 1.74399 1.74774 1.75252 1.75892 1.76266 1.76750 1.77010 1.77666 1.77826 1.79032 1.79372 1.79816 1.80324 1.80639 1.80981 1.81356 1.81769 1.82501 1.83013 1.83263 1.83720 1.84496 1.85459 1.86093 1.86375 1.86782 1.87235 1.87878 1.88691 1.88888 1.89521 1.89963 1.90501 1.90734 1.91446 1.91762 1.92086 1.92702 1.93804 1.94127 1.94660 1.95339 1.95540 1.95851 1.96512 1.97737 1.97983 1.98884 1.99291 1.99676 1.99875 2.00331 2.00605 2.01314 2.01939 2.02415 2.02840 2.03403 2.03850 2.03921 2.05091 2.05387 2.06187 2.06407 2.06687 2.07741 2.07851 2.08073 2.08536 2.09256 2.09418 2.10095 2.10325 2.11420 2.11525 2.11680 2.11971 2.12650 2.13487 2.14316 2.15264 2.16345 2.16532 2.17177 2.17524 2.18179 2.19084 2.20083 2.20623 2.20777 2.21941 2.22326 2.22597 2.23700 2.24553 2.25085 2.26047 2.26426 2.26809 2.27026 2.28130 2.28423 2.29303 2.29746 2.30951 2.31910 2.32487 2.34045 2.34664 2.34867 2.36157 2.37486 2.39597 2.40391 2.41056 2.42242 2.42337 2.43113 2.43694 2.43938 2.44398 2.45261 2.45647 2.46230 2.47187 2.47836 2.48322 2.48443 2.49413 2.50306 2.50433 2.50768 2.51177 2.51659 2.51893 2.52176 2.53525 2.53928 2.54884 2.55227 2.55833 2.55965 2.56776 2.58858 2.59131 2.60126 2.60224 2.60471 2.60683 2.62482 2.63111 2.63932 2.65003 2.65161 2.65483 2.66178 2.67421 2.68099 2.69003 2.69283 2.70073 2.70215 2.71290 2.72171 2.72682 2.72841 2.73469 2.73675 2.74700 2.74763 2.75377 2.75415 2.75683 2.76815 2.77718 2.78295 2.79081 2.79730 2.80209 2.80802 2.81018 2.81515 2.81920 2.82471 2.83166 2.83610 2.83671 2.84435 2.84921 2.85305 2.85737 2.86515 2.87190 2.87847 2.88576 2.88667 2.88808 2.89221 2.89856 2.91095 2.91183 2.92061 2.92425 2.92518 2.93263 2.93485 2.93829 2.94216 2.94369 2.94420 2.95072 2.95520 2.95832 2.96242 2.96411 2.97281 2.98105 2.98333 2.99122 2.99775 3.00920 3.01961 3.02032 3.02518 3.02814 3.03244 3.03774 3.04578 3.06098 3.07722 3.08717 3.09765 3.10206 3.10602 3.11538 3.12312 3.13066 3.13992 3.15777 3.16858 3.17039 3.17107 3.18487 3.19790 3.20099 3.20411 3.21755 3.22885 3.23663 3.24224 3.24908 3.25857 3.26978 3.28740 3.29117 3.31379 3.32086 3.32497 3.34399 3.34541 3.35798 3.37660 3.41977 3.42156 3.42999 3.43753 3.46153 3.49136 3.52829 3.54427 3.54897 3.55845 3.57804 3.58057 3.59021 3.59262 3.60360 3.60869 3.61429 3.63912 3.65620 3.68109 3.71148 3.72059 3.73838 3.75342 3.76607 3.76766 3.78268 3.79309 3.80111 3.80236 3.82405 3.82831 3.82999 3.83021 3.83136 3.83596 3.87358 3.92538 3.95977 3.96986 4.01312 4.01440 4.02024 4.02828 4.03529 4.04912 4.05063 4.06165 4.06382 4.06440 4.12444 4.13867 4.14078 4.14554 4.16058 4.16386 4.17662 4.18099 4.19458 4.20828 4.21429 4.23963 4.27901 4.31357 4.31420 4.33096 4.43584 4.46590 4.67238 4.85008 4.85402 4.86012 4.88029 4.88728 5.05079 5.05887 5.10645 5.10713 5.11149 5.15537 5.29300 5.38602 5.38691 5.40666 5.62095 5.65087 5.65109 5.89381 23.64381 23.70098 23.71582 23.80200 23.81911 23.82053 23.84761 23.86733 23.87070 23.87450 23.89655 23.89729 23.91855 23.92724 23.92759 23.93737 23.96047 23.97114 23.98060 23.98692 23.99659 24.01526 24.05555 24.06110 24.08738 24.10507 24.11158 24.11726 24.17925 24.18137 24.20073 24.36592 35.59863 35.60065 35.88394 49.90819 49.91944 49.92028 50.02752 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 C C C C C C C H H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H H H N C C C H H C H H H H O H H N C C C H H C H H H H O H H C H H H 2.015646 0.223687 -0.456448 0.048027 -0.312040 -0.461857 -0.728339 0.138000 0.134175 0.143225 0.160611 0.481880 -0.628391 -0.526314 0.439090 -0.527736 -0.205089 0.148238 0.137509 0.132264 0.179686 0.522380 0.229733 -0.661033 -0.268157 -0.783604 -0.223075 0.060085 -0.222407 0.174192 0.174286 0.183461 0.213087 -0.508147 -0.269080 -0.233758 0.147977 -0.345145 0.171032 0.140596 0.130045 0.172062 0.164051 -0.175047 0.034892 -0.252347 0.149971 0.171416 -0.528751 0.162812 0.166235 0.172189 0.147185 -0.224863 0.175254 0.151131 0.163352 -0.147197 0.020085 -0.272395 0.150131 0.169609 -0.509433 0.162054 0.166119 0.171852 0.146799 -0.223607 0.175128 0.151106 -0.456533 0.149414 0.172260 0.156773 0.00000 -3.4049 4.1129 4.2767 6.8410 -200.4831 -248.7458 -235.5031 -3.3053 1.4979 -7.2716 27.7609 -20.5018 -7.2591 -3.3053 1.4979 -7.2716 -182.0702 -60.8154 109.5246 -97.1647 45.6789 7.1718 -8.1871 66.7668 -74.2399 16.7941 -10245.0245 -22382.3189 -4071.0014 30.9947 166.6024 139.8534 425.0802 -16.9716 -20.3492 -5797.5037 -2208.5949 -3607.0653 58.9408 -300.8777 126.6427 GINC-KIMIK2172 EGARCIAP 2024-05-10T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1706.1336105 RMSD=7.181e-09 Dipole=-1.3395895,1.6181361,1.6825799 Quadrupole=20.6395515,-15.2426029,-5.3969486,-2.4573754,1.1136856,-5.4062882 PG=C01 [X(C32H35N3O4)] 0 -1.050692 0.001777 -0.427682 0 -0.263354 1.328304 -0.335019 0 -0.15461 2.028435 0.87098 0 0.609563 3.191043 0.984664 0 1.320613 3.702302 -0.115168 0 1.2335 2.983682 -1.325308 0 0.465885 1.830781 -1.425924 0 0.468937 1.306535 -2.376183 0 1.79805 3.312832 -2.191729 0 0.627859 3.701209 1.940496 0 -0.681956 1.672744 1.749296 0 -2.159914 -0.029907 0.64945 0 -2.260618 -1.040605 1.60825 0 -3.300937 -1.0441 2.542646 0 -4.274601 -0.041736 2.553574 0 -4.165843 0.981043 1.598192 0 -3.127021 0.991654 0.673404 0 -3.066254 1.805715 -0.042043 0 -4.902233 1.781302 1.582534 0 -3.352729 -1.848406 3.272748 0 -1.531258 -1.841442 1.629896 0 -1.805534 -0.012478 -1.859766 0 -1.986273 1.029997 -2.131163 0 -1.015412 -0.597433 -2.944883 0 -0.406073 -1.037816 -3.829545 0 -3.187099 -0.69493 -1.839207 0 -3.392825 -1.875533 -1.65606 0 -4.142389 0.213615 -2.057875 0 -5.502414 -0.263185 -1.93814 0 -5.678046 -1.089625 -2.629788 0 -6.129886 0.591552 -2.185917 0 -5.682971 -0.590857 -0.911218 0 -0.079238 -1.189822 -0.288552 0 1.194393 -1.032235 0.279405 0 2.059278 -2.107806 0.449755 0 1.691788 -3.412813 0.067652 0 0.411287 -3.576255 -0.493016 0 -0.444623 -2.489599 -0.665442 0 -1.428574 -2.672334 -1.081436 0 0.05764 -4.55759 -0.786961 0 3.046313 -1.920911 0.860446 0 1.534429 -0.05007 0.585925 0 2.131091 4.852177 -0.03592 0 1.929497 5.879798 -1.07058 0 2.324897 5.46188 1.280091 0 3.087199 6.872238 -1.054979 0 0.984356 6.421576 -0.892112 0 1.869626 5.417199 -2.05719 0 3.468494 6.473088 1.216553 0 1.408636 5.967831 1.632761 0 2.586351 4.68573 2.005717 0 2.899133 7.684555 -1.762955 0 4.018758 6.358048 -1.342542 0 3.234653 7.472193 0.229111 0 3.56442 6.992556 2.174315 0 4.412182 5.944937 1.003701 0 2.601847 -4.478615 0.214858 0 3.255787 -4.622369 1.525496 0 2.223799 -5.782461 -0.330681 0 4.441095 -5.576055 1.418301 0 2.539901 -5.014287 2.26894 0 3.6109 -3.653541 1.88054 0 3.4445 -6.700084 -0.371663 0 1.428233 -6.258858 0.26936 0 1.850583 -5.655361 -1.351281 0 4.87606 -5.751819 2.406456 0 5.210943 -5.135981 0.763631 0 4.038145 -6.846477 0.914722 0 3.151025 -7.701458 -0.699556 0 4.182171 -6.295869 -1.083847 0 -5.394748 -0.03687 3.566168 0 -5.467792 -0.995702 4.088895 0 -5.239299 0.743339 4.322561 0 -6.360562 0.166876 3.089613